5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H10I2N2O3S — CID 21215560

IUPAC5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cc(I)c(O)c(I)c2)C(=O)N(C)C1=S
InChIInChI=1S/C13H10I2N2O3S/c1-16-11(19)7(12(20)17(2)13(16)21)3-6-4-8(14)10(18)9(15)5-6/h3-5,18H,1-2H3
InChIKeyOOLAMXMKVHZMCW-UHFFFAOYSA-N
MW528.11 g/mol
LogP2.20
Rot. Bonds1

About 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21215560) has the molecular formula C13H10I2N2O3S and a molecular weight of 528.11 g/mol. Its IUPAC name is 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21215560
Molecular FormulaC13H10I2N2O3S
Molecular Weight528.11 g/mol
Exact Mass527.85
IUPAC Name5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2cc(I)c(O)c(I)c2)C(=O)N(C)C1=S
InChIInChI=1S/C13H10I2N2O3S/c1-16-11(19)7(12(20)17(2)13(16)21)3-6-4-8(14)10(18)9(15)5-6/h3-5,18H,1-2H3
InChIKeyOOLAMXMKVHZMCW-UHFFFAOYSA-N
XLogP2.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.11
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21215560) is 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2cc(I)c(O)c(I)c2)C(=O)N(C)C1=S.
What is the InChIKey of 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OOLAMXMKVHZMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10I2N2O3S/c1-16-11(19)7(12(20)17(2)13(16)21)3-6-4-8(14)10(18)9(15)5-6/h3-5,18H,1-2H3.
What are the key properties of 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 528.11 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21215560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).